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	hartrees
Energy at 0K	-268.265842
Energy at 298.15K	-268.272960
HF Energy	-268.265842
Nuclear repulsion energy	178.347541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3015	18.86
2	A'	3104	2946	8.84
3	A'	3094	2938	66.20
4	A'	3093	2936	21.58
5	A'	1868	1773	293.13
6	A'	1545	1466	7.35
7	A'	1526	1448	2.54
8	A'	1448	1374	13.56
9	A'	1421	1349	2.02
10	A'	1393	1322	2.55
11	A'	1264	1200	395.18
12	A'	1152	1093	12.29
13	A'	1062	1008	20.76
14	A'	880	836	9.43
15	A'	804	763	3.74
16	A'	382	362	6.68
17	A'	221	210	7.25
18	A"	3183	3022	30.09
19	A"	3148	2989	8.65
20	A"	1515	1438	6.31
21	A"	1294	1228	0.94
22	A"	1194	1133	5.29
23	A"	1047	994	0.49
24	A"	807	766	1.06
25	A"	358	340	20.98
26	A"	238	226	2.00
27	A"	34	32	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-2.167	-0.273	0.000
C2	-0.687	-0.559	0.000
O3	0.000	0.704	0.000
C4	1.330	0.622	0.000
O5	1.971	-0.394	0.000
H6	-2.726	-1.211	0.000
H7	-2.453	0.298	0.886
H8	-2.453	0.298	-0.886
H9	-0.375	-1.125	-0.881
H10	-0.375	-1.125	0.881
H11	1.756	1.635	0.000

	C1	C2	O3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5073	2.3768	3.6093	4.1401	1.0923	1.0917	1.0917	2.1712	2.1712	4.3617
C2	1.5073		1.4382	2.3375	2.6637	2.1405	2.1534	2.1534	1.0924	1.0924	3.2835
O3	2.3768	1.4382		1.3322	2.2565	3.3315	2.6391	2.6391	2.0645	2.0645	1.9870
C4	3.6093	2.3375	1.3322		1.2018	4.4508	3.8982	3.8982	2.5950	2.5950	1.0985
O5	4.1401	2.6637	2.2565	1.2018		4.7680	4.5647	4.5647	2.6106	2.6106	2.0402
H6	1.0923	2.1405	3.3315	4.4508	4.7680		1.7711	1.7711	2.5123	2.5123	5.3088
H7	1.0917	2.1534	2.6391	3.8982	4.5647	1.7711		1.7710	3.0763	2.5187	4.5034
H8	1.0917	2.1534	2.6391	3.8982	4.5647	1.7711	1.7710		2.5187	3.0763	4.5034
H9	2.1712	1.0924	2.0645	2.5950	2.6106	2.5123	3.0763	2.5187		1.7616	3.5960
H10	2.1712	1.0924	2.0645	2.5950	2.6106	2.5123	2.5187	3.0763	1.7616		3.5960
H11	4.3617	3.2835	1.9870	1.0985	2.0402	5.3088	4.5034	4.5034	3.5960	3.5960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.573	C1	C2	H9	112.284
C1	C2	H10	112.284	C2	C1	H6	109.824
C2	C1	H7	110.889	C2	C1	H8	110.889
C2	O3	C4	115.021	O3	C2	H9	108.559
O3	C2	H10	108.559	O3	C4	O5	125.793
O3	C4	H11	109.293	O5	C4	H11	124.914
H6	C1	H7	108.374	H6	C1	H8	108.374
H7	C1	H8	108.412	H9	C2	H10	107.474

All results from a given calculation for HCOOC₂H₅ (Ethyl formate)

using model chemistry: B1B95/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.511
2	C	-0.086
3	O	-0.423
4	C	0.388
5	O	-0.427
6	H	0.174
7	H	0.182
8	H	0.182
9	H	0.184
10	H	0.184
11	H	0.154

	x	y	z	Total
	-1.977	0.539	0.000	2.049
CHELPG
AIM
ESP

	x	y	z
x	6.830	0.234	0.000
y	0.234	5.543	0.000
z	0.000	0.000	4.188

<r²>	134.107
(<r²>)^1/2	11.580

All results from a given calculation for HCOOC2H5 (Ethyl formate)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for HCOOC₂H₅ (Ethyl formate)